Schembl8162901 (C23H21N3O4)

Structural Information

Molecular Formula

SMILES

CCN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

InChI

InChI=1S/C23H21N3O4/c1-2-25-11-20(27)26-17(23(25)28)10-15-14-5-3-4-6-16(14)24-21(15)22(26)13-7-8-18-19(9-13)30-12-29-18/h3-9,17,22,24H,2,10-12H2,1H3

InChIKey

QGNIMKVVHAXCSK-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-6-ethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.160476	194.8
[M+Na]+	426.142418	204.1
[M-H]-	402.145924	201.5
[M+NH4]+	421.187023	205.6
[M+K]+	442.116358	198.8
[M+H-H2O]+	386.150460	185.8
[M+HCOO]-	448.151401	203.9
[M+CH3COO]-	462.167051	203.4
[M+Na-2H]-	424.127866	193.6
[M]+	403.15265142	195.5
[M]-	403.15374858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.160476

194.8

[M+Na]+

426.142418

204.1

[M-H]-

402.145924

201.5

[M+NH4]+

421.187023

205.6

[M+K]+

442.116358

198.8

[M+H-H2O]+

386.150460

185.8

[M+HCOO]-

448.151401

203.9

[M+CH3COO]-

462.167051

203.4

[M+Na-2H]-

424.127866

193.6

[M]+

403.15265142

195.5

[M]-

403.15374858

195.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl8162901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe